Thomas

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icon company QIMR Berghofer Medical Research Institute icon location Brisbane icon location Chemist and Data Scientist, Machine Learning and AI

Results 3 issues of Thomas

featureGrouping error

4 comment

patRoon 1.2.0 xcms 3.8.2 Hi Rick I was analysing 350 samples (~70GB) w/ xcms3. During feature grouping (method: PeakDensity) I received this error message: Error in result_bind(res@ptr, params): long vectors...

TypeError: 'method' object is not subscriptable

Hi there. I wanted to run your Jupyter NB w/ your test data, however, executing ``` annotate_adducts(graphs, db_out, ppm, lib_adducts) df_out = summary(df, db_out) print(df_out) ``` resulted in the following...

adding columns InChIKey, SMILES and pathways to the batch search output

1 comment

Hi, I wonder if you could add columns InChIKey, SMILES and pathways to the batch search output, as this info is part of the website query output? Cheers, Thomas